ABINIT Discussion Forums

Dear all,
I now have a ABO4 structure, and I want to substitute(NOT dope) the B atom with other elenment, for example C, to
get a new material ACO4. My porcess of doing this calculaton are:

1. I firstly put ABO4 into the visualization software Materials Studio, then substitude element B with C.
2. The new ACO4 has a lot of atoms in the cell. I want to use the primitive cell to save time. So, I use the 'Find
Symmetry' to find symmetry of the ACO4. Then 'Impose Symmetry' to convert the conventional cell into primitive cell.
3. I export the primitive cell of ACO4 to my abinit input file. Then use abinit to optimize this structure.
4. After successfully relaxation, I put the relaxed structure into Materials Studio again to find its symmetry.
Then, like step 3, export the cell parameters into my abinit input file.
5. Using abinit to calculate band, DOS, etc.

My questions are:
1. In step 2, after substitution, do I need using the 'Find Symmetry' to find symmetry of the ACO4? Or just use the
conventional cell?
2. In step 4, after relaxation, do I need using the 'Find Symmetry' to find symmetry? Or just use the ralaxed
sturcture in step 3?

Thanks a lot.

Yours
Wjj

I don't quite understand the need to ping-pong back and forth to other software. If you already have an ABO4 structure, you know its symmetry, right? If you then substitute all the B type atoms for C type, the symmetry won't change. If you relax the structure in abinit, the symmetry won't change (unless you turn off symmetry explicitly during relaxation, is that what you were planning to do?)